2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid

C10H11N3O6 — CID 56629425

IUPAC2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid
SMILESCOC(=O)C1C=CCn2c(=O)n(CC(=O)O)c(=O)n21
InChIInChI=1S/C10H11N3O6/c1-19-8(16)6-3-2-4-12-9(17)11(5-7(14)15)10(18)13(6)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyBSJOXXLNWSYRMF-UHFFFAOYSA-N
MW269.21 g/mol
LogP-1.82
Rot. Bonds3

About 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid

2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid (PubChem CID 56629425) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid
PubChem CID56629425
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid
SMILESCOC(=O)C1C=CCn2c(=O)n(CC(=O)O)c(=O)n21
InChIInChI=1S/C10H11N3O6/c1-19-8(16)6-3-2-4-12-9(17)11(5-7(14)15)10(18)13(6)12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyBSJOXXLNWSYRMF-UHFFFAOYSA-N
XLogP-1.82
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 13144512
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 45086476
2-(2-methyl-2,5-dihydropyrrol-1-yl)acetic acid
CID 174295324
2-(2-methyl-2,5-dihydropyrrol-1-yl)acetic acid;rhodium
CID 174295323
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
2-(5-methoxycarbonyl-2,3-dimethylpyrrol-1-yl)acetic acid
CID 83834960
2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
CID 19428208
(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 141441734
2-[(2R)-2-acetyl-5-oxopyrrolidin-1-yl]acetic acid
CID 59945978
2-(3-methoxycarbonylpyrrolidin-1-yl)acetic acid
CID 67420841
methyl 1,2,3,6-tetrahydropyridine-6-carboxylate
CID 105428198

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid?
The IUPAC name of 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid (CID 56629425) is 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid?
The canonical SMILES for 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid is COC(=O)C1C=CCn2c(=O)n(CC(=O)O)c(=O)n21.
What is the InChIKey of 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid?
The InChIKey is BSJOXXLNWSYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-19-8(16)6-3-2-4-12-9(17)11(5-7(14)15)10(18)13(6)12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid?
2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid has a molecular weight of 269.21 g/mol, XLogP of -1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycarbonyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)acetic acid is sourced from PubChem (CID 56629425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).